CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	²A^'

State

Conformation

minimum conformation

conformer description

state description

yes

²A^'

Conformer 1 (D3H)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-115.998438
Energy at 298.15K	-116.000039
HF Energy	-115.998438
Nuclear repulsion energy	58.203960

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3175	0.33
2	A'	3060	2961	51.07
3	A'	1659	1605	0.79
4	A'	1232	1192	6.65
5	A'	967	936	21.05
6	A'	918	888	3.15
7	A'	613	593	67.39
8	A"	3236	3131	2.83
9	A"	1041	1007	21.34
10	A"	982	950	7.43
11	A"	888	859	0.00
12	A"	691	668	37.36

Unscaled Zero Point Vibrational Energy (zpe) 9284.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 8982.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ

A	B	C
1.07356	0.89602	0.50222

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	0.883	0.000
H2	0.725	1.662	0.000
C3	-0.035	-0.417	0.654
C4	-0.035	-0.417	-0.654
H5	-0.043	-0.981	1.569
H6	-0.043	-0.981	-1.569

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0881	1.4551	1.4551	2.4365	2.4365
H2	1.0881		2.3077	2.3077	3.1679	3.1679
C3	1.4551	2.3077		1.3080	1.0751	2.2936
C4	1.4551	2.3077	1.3080		2.2936	1.0751
H5	2.4365	3.1679	1.0751	2.2936		3.1381
H6	2.4365	3.1679	2.2936	1.0751	3.1381

picture of cyclopropenyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.291	C1	C3	H5	148.365
C1	C4	C3	63.291	C1	C4	H6	148.365
H2	C1	C3	129.739	H2	C1	C4	129.739
C3	C1	C4	53.418	C3	C4	H6	148.339
C4	C3	H5	148.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	H	0.319
3	C	-0.295
4	C	-0.295
5	H	0.408
6	H	0.408

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.635	-1.354	0.000	1.495
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.597	1.402	0.000
y	1.402	-18.815	0.000
z	0.000	0.000	-15.846

Traceless
	x	y	z
x	-2.267	1.402	0.000
y	1.402	-1.093	0.000
z	0.000	0.000	3.360

Polar
3z²-r²	6.719
x²-y²	-0.783
xy	1.402
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.180	-0.004	0.000
y	-0.004	6.040	0.000
z	0.000	0.000	5.575

<r²> (average value of r²) Å²

<r²>	33.353
(<r²>)^1/2	5.775

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H3 (cyclopropenyl radical)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

All results from a given calculation for C₃H₃ (cyclopropenyl radical)